- InChI
- InChI=1S/C14H11NO4/c16-14(19-10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)15(17)18/h1-9H,10H2
- InChI Key
- XCQFGJYVKKCUFX-UHFFFAOYSA-N
- Formula
- C14H11NO4
- SMILES
-
O=C(OCc1ccccc1)c1ccc([N+](=O)[
O-])cc1 - Molecular Weight1
- 257.24
- CAS
- 14786-27-7
- Other Names
-
- Benzoic acid, p-nitro-, benzyl ester
- Benzyl p-nitrobenzoate
- Benzyl 4-nitrobenzoate
- 4-Nitrobenzoic acid, benzyl ester
- Benzoic acid, 4-nitro, benzyl ester
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | 83.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -126.26 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 33.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.72 | kJ/mol | Joback Calculated Property |
| log10WS | -4.47 | Crippen Calculated Property | |
| logPoct/wat | 2.952 | Crippen Calculated Property | |
| McVol | 185.460 | ml/mol | McGowan Calculated Property |
| Pc | 2899.85 | kPa | Joback Calculated Property |
| Inp | [2071.00; 2141.00] |
|
|
| Inp | 2071.00 | NIST | |
| Inp | 2087.00 | NIST | |
| Inp | 2106.00 | NIST | |
| Inp | 2121.00 | NIST | |
| Inp | Outlier 2141.00 | NIST | |
| Inp | 2087.00 | NIST | |
| Inp | 2097.00 | NIST | |
| Inp | 2106.00 | NIST | |
| Inp | 2097.00 | NIST | |
| Inp | 2071.00 | NIST | |
| Inp | 2087.00 | NIST | |
| Tboil | 806.19 | K | Joback Calculated Property |
| Tc | 1067.65 | K | Joback Calculated Property |
| Tfus | 528.67 | K | Joback Calculated Property |
| Vc | 0.710 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [510.55; 565.80] | J/mol×K | [806.19; 1067.65] |
|
| Cp,gas | 510.55 | J/mol×K | 806.19 | Joback Calculated Property |
| Cp,gas | 522.67 | J/mol×K | 849.77 | Joback Calculated Property |
| Cp,gas | 533.54 | J/mol×K | 893.34 | Joback Calculated Property |
| Cp,gas | 543.22 | J/mol×K | 936.92 | Joback Calculated Property |
| Cp,gas | 551.78 | J/mol×K | 980.50 | Joback Calculated Property |
| Cp,gas | 559.28 | J/mol×K | 1024.08 | Joback Calculated Property |
| Cp,gas | 565.80 | J/mol×K | 1067.65 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitro-, phenylmethyl ester.
Sources
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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.